MMsINC Database Search


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MMsINC code: MMs01782985

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)NCC=C)C1=O

InChI:

InChI=1/C20H21NO4/c1-5-8-21-19(22)7-6-14-12(3)16-9-15-11(2)13(4)24-17(15)10-18(16)25-20(14)23/h5,9-10H,1,6-8H2,2-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8084 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.46282	SlogP: 3.82454	Reactive groups: 0

Topological Properties
Globularity: 0.0415676	Sterimol/B1: 2.03555	Sterimol/B2: 3.72711	Sterimol/B3: 3.74945
Sterimol/B4: 7.11147	Sterimol/L: 20.2975

Surface and Volume Properties
Accessible surface: 619.862	Positive charged surface: 367.291	Negative charged surface: 246.766	Volume: 331.875
Hydrophobic surface: 447.825	Hydrophilic surface: 172.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.